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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
2	1	yes	C*V	³Π

	hartrees
Energy at 0K	-113.260276
Energy at 298.15K	-113.259023
HF Energy	-113.260276
Nuclear repulsion energy	22.338391

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.650
O2	0.000	0.000	0.487

	C1	O2
C1		1.1371
O2	1.1371

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.174
2	O	-0.174

All results from a given calculation for CO (Carbon monoxide)

using model chemistry: B3PW91/6-31G**

States and conformations

State 1 (¹Σ)

State 2 (³Π)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-113.050369
Energy at 298.15K	-113.049115
HF Energy	-113.050369
Nuclear repulsion energy	20.986268

<r²>	11.018
(<r²>)^1/2	3.319

	C1	O2
C1		1.2103
O2	1.2103

<r²>	11.390
(<r²>)^1/2	3.375

All results from a given calculation for CO (Carbon monoxide)

using model chemistry: B3PW91/6-31G**

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)